MMsINC Database Search


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MMsINC code: MMs00574461

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S(=O)(=O)(NCC1(CCN(CC1)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O2S/c1-17-8-10-19(11-9-17)25(23,24)21-16-20(12-14-22(2)15-13-20)18-6-4-3-5-7-18/h3-11,21H,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8499 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -3.72554	SlogP: 2.93692	Reactive groups: 0

Topological Properties
Globularity: 0.179298	Sterimol/B1: 2.77193	Sterimol/B2: 4.52213	Sterimol/B3: 6.34066
Sterimol/B4: 7.87898	Sterimol/L: 14.8741

Surface and Volume Properties
Accessible surface: 605.842	Positive charged surface: 389.931	Negative charged surface: 215.911	Volume: 351.5
Hydrophobic surface: 538.506	Hydrophilic surface: 67.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00574462
CHEMBLOCK-ZINC04727427